3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide

C14H13ClN2OS — CID 3173038

IUPAC3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide
SMILESO=C(CCCl)Nc1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C14H13ClN2OS/c15-8-7-12(18)16-14-17-13-10-4-2-1-3-9(10)5-6-11(13)19-14/h1-4H,5-8H2,(H,16,17,18)
InChIKeyIEADUBQHHVDHKN-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.48
Rot. Bonds3

About 3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide

3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide (PubChem CID 3173038) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide
PubChem CID3173038
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide
SMILESO=C(CCCl)Nc1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C14H13ClN2OS/c15-8-7-12(18)16-14-17-13-10-4-2-1-3-9(10)5-6-11(13)19-14/h1-4H,5-8H2,(H,16,17,18)
InChIKeyIEADUBQHHVDHKN-UHFFFAOYSA-N
XLogP3.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide?
The IUPAC name of 3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide (CID 3173038) is 3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide is O=C(CCCl)Nc1nc2c(s1)CCc1ccccc1-2.
What is the InChIKey of 3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide?
The InChIKey is IEADUBQHHVDHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c15-8-7-12(18)16-14-17-13-10-4-2-1-3-9(10)5-6-11(13)19-14/h1-4H,5-8H2,(H,16,17,18).
What are the key properties of 3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide?
3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide has a molecular weight of 292.79 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide is sourced from PubChem (CID 3173038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).